2-chloro-5-(1-isothiocyanatoethyl)thiophene

C7H6ClNS2 — CID 61472775

IUPAC2-chloro-5-(1-isothiocyanatoethyl)thiophene
SMILESCC(N=C=S)c1ccc(Cl)s1
InChIInChI=1S/C7H6ClNS2/c1-5(9-4-10)6-2-3-7(8)11-6/h2-3,5H,1H3
InChIKeySIIUNWAWGYCJLM-UHFFFAOYSA-N
MW203.72 g/mol
LogP3.57
Rot. Bonds2

About 2-chloro-5-(1-isothiocyanatoethyl)thiophene

2-chloro-5-(1-isothiocyanatoethyl)thiophene (PubChem CID 61472775) has the molecular formula C7H6ClNS2 and a molecular weight of 203.72 g/mol. Its IUPAC name is 2-chloro-5-(1-isothiocyanatoethyl)thiophene.

Molecular Properties

Compound Name2-chloro-5-(1-isothiocyanatoethyl)thiophene
PubChem CID61472775
Molecular FormulaC7H6ClNS2
Molecular Weight203.72 g/mol
Exact Mass202.96
IUPAC Name2-chloro-5-(1-isothiocyanatoethyl)thiophene
SMILESCC(N=C=S)c1ccc(Cl)s1
InChIInChI=1S/C7H6ClNS2/c1-5(9-4-10)6-2-3-7(8)11-6/h2-3,5H,1H3
InChIKeySIIUNWAWGYCJLM-UHFFFAOYSA-N
XLogP3.57
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.72
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(5-chlorothiophen-2-yl)ethyl-(4-fluorophenyl)diazene
CID 91898139
2-(1-bromoethyl)-5-chlorothiophene
CID 61096745
2-[1-(5-chlorothiophen-2-yl)ethyl]-1-hydroxyguanidine
CID 62483742
2,5-bis(1-isocyanatoethyl)thiophene
CID 174793834
1-(5-chlorothiophen-2-yl)-N-[1-(5-chlorothiophen-2-yl)ethyl]ethanamine
CID 43692517
2-chloro-5-propan-2-ylthiophene;2-propan-2-ylthiophene
CID 165073785
1-(5-chlorothiophen-2-yl)-2-methylpropan-1-ol
CID 61088930
2-chloro-5-(1-chloropropyl)thiophene
CID 61086027
2-(5-chlorothiophen-2-yl)-3-methylbutanenitrile
CID 82076378
2-chloro-5-[fluoro(isocyanato)methyl]thiophene
CID 105445607
2-chloro-5-hex-4-yn-2-ylthiophene
CID 83934894
2-chloro-5-isothiocyanatothiophene
CID 83529680

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(1-isothiocyanatoethyl)thiophene?
The IUPAC name of 2-chloro-5-(1-isothiocyanatoethyl)thiophene (CID 61472775) is 2-chloro-5-(1-isothiocyanatoethyl)thiophene.
What is the SMILES notation for 2-chloro-5-(1-isothiocyanatoethyl)thiophene?
The canonical SMILES for 2-chloro-5-(1-isothiocyanatoethyl)thiophene is CC(N=C=S)c1ccc(Cl)s1.
What is the InChIKey of 2-chloro-5-(1-isothiocyanatoethyl)thiophene?
The InChIKey is SIIUNWAWGYCJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNS2/c1-5(9-4-10)6-2-3-7(8)11-6/h2-3,5H,1H3.
What are the key properties of 2-chloro-5-(1-isothiocyanatoethyl)thiophene?
2-chloro-5-(1-isothiocyanatoethyl)thiophene has a molecular weight of 203.72 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(1-isothiocyanatoethyl)thiophene is sourced from PubChem (CID 61472775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).